LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -50.7504 0) to (50.7464 50.7504 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.49483 5.49483 4.05 Created 629 atoms create_atoms CPU = 0.00031805 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.49483 5.49483 4.05 Created 629 atoms create_atoms CPU = 0.000189066 secs 629 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 25 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 1239 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4132.1515 0 -4132.1515 -1375.9544 232 0 -4148.6483 0 -4148.6483 -5710.055 Loop time of 1.92562 on 1 procs for 232 steps with 1239 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4132.15149393 -4148.64834774 -4148.64834774 Force two-norm initial, final = 14.1372 1.33095e-05 Force max component initial, final = 2.462 4.97911e-06 Final line search alpha, max atom move = 1 4.97911e-06 Iterations, force evaluations = 232 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8801 | 1.8801 | 1.8801 | 0.0 | 97.64 Neigh | 0.009717 | 0.009717 | 0.009717 | 0.0 | 0.50 Comm | 0.022095 | 0.022095 | 0.022095 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0137 | | | 0.71 Nlocal: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172126 ave 172126 max 172126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172126 Ave neighs/atom = 138.923 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232 0 -4148.6483 0 -4148.6483 -5710.055 20860.725 1232 0 -4148.8928 0 -4148.8928 -628.42209 20724.362 Loop time of 7.81084 on 1 procs for 1000 steps with 1239 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4148.64834774 -4148.89282888 -4148.8928289 Force two-norm initial, final = 105.128 0.0171062 Force max component initial, final = 76.1654 0.0141712 Final line search alpha, max atom move = 0.0810442 0.0011485 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4273 | 7.4273 | 7.4273 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084638 | 0.084638 | 0.084638 | 0.0 | 1.08 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2989 | | | 3.83 Nlocal: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172166 ave 172166 max 172166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172166 Ave neighs/atom = 138.956 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.203 | 5.203 | 5.203 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4148.8928 0 -4148.8928 -628.42209 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1239 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172242 ave 172242 max 172242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172242 Ave neighs/atom = 139.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.203 | 5.203 | 5.203 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4148.8928 -4148.8928 50.597271 101.50081 4.0353811 -628.42209 -628.42209 1.0923427 -1885.8529 -0.50572413 2.5443964 998.21551 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1239 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86121 ave 86121 max 86121 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172242 ave 172242 max 172242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172242 Ave neighs/atom = 139.017 Neighbor list builds = 0 Dangerous builds = 0 1239 -4148.89282884577 eV 2.54439636885641 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09